PC-Compounds ::= { { id { id cid 70765505 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 17, 18, 13, 6, 10, 13, 12, 14, 15, 20, 21, 24, 7, 8, 27, 9, 28, 29, 12, 30, 31, 11, 32, 33, 11, 34, 35, 36, 37, 38, 39, 16, 17, 40, 41, 18, 42, 43, 19, 20, 44, 45, 46, 47, 21, 22, 48, 23, 25, 49, 26, 50, 51, 52, 53, 26, 54, 55 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 27, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 39174, 10, -4 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 52531, 10, -4 }, { 46783, 10, -4 }, { 62781, 10, -4 }, { 72566, 10, -4 }, { 56103, 10, -4 }, { 79244, 10, -4 }, { 66353, 10, -4 }, { 76138, 10, -4 }, { 59209, 10, -4 }, { 49889, 10, -4 }, { 55637, 10, -4 }, { 42746, 10, -4 }, { 46783, 10, -4 }, { 48959, 10, -4 }, { 36067, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 56714, 10, -4 }, { 7783, 10, -3 }, { 70254, 10, -4 }, { 50633, 10, -4 }, { 52277, 10, -4 }, { 84714, 10, -4 }, { 8307, 10, -3 }, { 61089, 10, -4 }, { 68665, 10, -4 }, { 76344, 10, -4 }, { 82276, 10, -4 }, { 64678, 10, -4 }, { 63035, 10, -4 }, { 61107, 10, -4 }, { 59463, 10, -4 }, { 37482, 10, -4 }, { 45058, 10, -4 }, { 54222, 10, -4 }, { 46646, 10, -4 }, { 30598, 10, -4 }, { 32242, 10, -4 }, { 58819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 43996, 10, -4 }, { 51815, 10, -4 }, { 55783, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 41944, 10, -4 }, { -1458, 10, -4 }, { -6839, 10, -4 }, { 27058, 10, -4 }, { -34501, 10, -4 }, { 2666, 10, -4 }, { 4729, 10, -4 }, { 1011, 10, -3 }, { -2714, 10, -4 }, { -14282, 10, -4 }, { -1222, 10, -3 }, { 19615, 10, -4 }, { -8901, 10, -4 }, { 36563, 10, -4 }, { 24996, 10, -4 }, { -18406, 10, -4 }, { 44006, 10, -4 }, { 32439, 10, -4 }, { -21453, 10, -4 }, { -26453, 10, -4 }, { -31453, 10, -4 }, { -16453, 10, -4 }, { -36453, 10, -4 }, { -44006, 10, -4 }, { -21453, 10, -4 }, { -31453, 10, -4 }, { 1388, 10, -4 }, { 8005, 10, -4 }, { 10481, 10, -4 }, { 1303, 10, -3 }, { 523, 10, -3 }, { -5635, 10, -4 }, { 2165, 10, -4 }, { -17558, 10, -4 }, { -20034, 10, -4 }, { -18416, 10, -4 }, { -13093, 10, -4 }, { 16694, 10, -4 }, { 24494, 10, -4 }, { 33643, 10, -4 }, { 41442, 10, -4 }, { 21719, 10, -4 }, { 19243, 10, -4 }, { 47282, 10, -4 }, { 49758, 10, -4 }, { 35359, 10, -4 }, { 2756, 10, -3 }, { -26453, 10, -4 }, { -10253, 10, -4 }, { -42653, 10, -4 }, { -45932, 10, -4 }, { -49899, 10, -4 }, { -4208, 10, -3 }, { -18353, 10, -4 }, { -34553, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 16, 16, 19, 19, 21, 22, 23, 25 }, aid2 { 20, 21, 8, 19, 20, 21, 22, 23, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 48, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000001600000003C58 8000000000005801F000001E00000000000C28E19E063EC0F30C1400A803357754008280203502 2008D8213864D80A20FAC0D591872188608600D8C9C71C88C08E80000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1-methylindol-3-yl)-[2-(2-morpholinoethyl)-1-piperidyl]me thanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1-methyl-3-indolyl)-[2-[2-(4-morpholinyl)ethyl]-1-piperid inyl]methanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1-methylindol-3-yl)-[2-(2-morpholin-4-ylethyl)piperidin-1 -yl]methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1-methylindol-3-yl)-[2-(2-morpholin-4-ylethyl)piperidin-1 -yl]methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1-methylindol-3-yl)-[2-(2-morpholin-4-ylethyl)piperidin-1 -yl]methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1-methylindol-3-yl)-[2-(2-morpholinoethyl)piperidino]meth anone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H29N3O2/c1-22-16-19(18-7-2-3-8-20(18)22)21(25) 24-10-5-4-6-17(24)9-11-23-12-14-26-15-13-23/h2-3,7-8,16-17H,4-6,9-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SOOQRPNKHNCUDG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.22597718" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H29N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C=C(C2=CC=CC=C21)C(=O)N3CCCCC3CCN4CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C=C(C2=CC=CC=C21)C(=O)N3CCCCC3CCN4CCOCC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 377, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.22597718" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }